------------------------------------------------------------------------------------ POTASSIUM K(2)L(8)3S(2)3P(6)4S(1), 2S (6333/63) Nuclear Charge = 19.00 Symmetry Species S P D Number of CGTFs 4 2 0 Number of Closed Shells 3 2 0 Number of Open Shells 1 0 0 Open Shell Occupation Numbers 1 0 0 Maximum iteration in SCF = 999 SCF convergence threshold for coefficients = 1.00d-08 Maximum iteration in Jacobi = 999 Convergence threshold in Jacobi = 1.00d-20 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00d-07 Accuracy of Total Energy when optimized = 1.00d-10 * Vector Coupling Coefficients K000 = -1.00000000000000d+00 ### Total Energy = -599.0986886216 Virial Ratio = -2.0000000362 Kinetic Energy = 599.0986669372 Potential Energy = -1198.1973555589 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 6 Expnt.= 31459.5954943 4724.0209605 1074.7801310 303.2188335 98.2713340 Expnt.= 33.6182680 Coeff.= 0.0018215 0.0139458 0.0689162 0.2373024 0.4737034 Coeff.= 0.3488202 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 65.6544758 7.3104758 2.8831700 Coeff.= -0.1015284 0.6090529 0.4649291 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 4.5532574 0.6988695 0.2754112 Coeff.= -0.2054295 0.6988335 0.4234462 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.2412662 0.0377134 0.0162405 Coeff.= -0.1487716 0.6879091 0.4089609 CGTF# 5: Type = 2p Primitives = 6 Expnt.= 682.8518091 161.3372002 51.3171815 18.8105208 7.3227685 Expnt.= 2.8488993 Coeff.= 0.0034979 0.0274661 0.1221535 0.3250005 0.4756184 Coeff.= 0.2427767 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 1.4999606 0.5668100 0.2088567 Coeff.= 0.3061334 0.5513434 0.2683517 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -133.5156217 -14.4829058 -1.7473237 -0.1472222 CGTF# 1 0.9960996 -0.3172643 -0.1041478 -0.0203354 CGTF# 2 0.0131725 1.0413168 0.4023269 0.0705571 CGTF# 3 -0.0023130 0.0124111 -1.0663823 -0.2758648 CGTF# 4 0.0003802 -0.0010515 -0.0044621 1.0322094 P Symmetry 2P 3P Orbital Energy = -11.5187625 -0.9537236 CGTF# 5 0.9974289 0.3314937 CGTF# 6 0.0082495 -1.0510398 ------------------------------------------------------------------------------------ CALCIUM K(2)L(8)3S(2)3P(6)4S(2), 1S (6333/63) Nuclear Charge = 20.00 Symmetry Species S P D Number of CGTFs 4 2 0 Number of Closed Shells 4 2 0 Number of Open Shells 0 0 0 Open Shell Occupation Numbers 0 0 0 Maximum iteration in SCF = 999 SCF convergence threshold for coefficients = 1.00d-08 Maximum iteration in Jacobi = 999 Convergence threshold in Jacobi = 1.00d-20 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00d-07 Accuracy of Total Energy when optimized = 1.00d-10 ### Total Energy = -676.6842026671 Virial Ratio = -1.9999999677 Kinetic Energy = 676.6842245266 Potential Energy = -1353.3684271937 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 6 Expnt.= 35111.5239102 5272.3209337 1199.5273381 338.4530198 109.7687636 Expnt.= 37.5804827 Coeff.= 0.0018065 0.0138336 0.0684100 0.2360300 0.4727238 Coeff.= 0.3513768 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 73.1327457 8.2327023 3.2822728 Coeff.= -0.1026689 0.6109001 0.4629417 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 5.2453902 0.8345895 0.3453481 Coeff.= -0.2151031 0.7156600 0.4093586 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.4059970 0.0627644 0.0251401 Coeff.= -0.1651578 0.6694945 0.4377291 CGTF# 5: Type = 2p Primitives = 6 Expnt.= 782.8390772 185.0423713 58.9421396 21.6631400 8.4778716 Expnt.= 3.3195276 Coeff.= 0.0033690 0.0265965 0.1192859 0.3214421 0.4766188 Coeff.= 0.2465222 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 1.7905177 0.6955731 0.2653815 Coeff.= 0.3169476 0.5592878 0.2395982 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -149.3447234 -16.8152184 -2.2439008 -0.1952745 CGTF# 1 0.9959475 -0.3207171 -0.1103225 -0.0264961 CGTF# 2 0.0135653 1.0417995 0.4237840 0.0948207 CGTF# 3 -0.0025208 0.0131630 -1.0734182 -0.3365230 CGTF# 4 0.0005042 -0.0012537 -0.0037611 1.0473614 P Symmetry 2P 3P Orbital Energy = -13.6290392 -1.3400881 CGTF# 5 0.9970395 0.3553362 CGTF# 6 0.0089243 -1.0584290 ------------------------------------------------------------------------------------ SCANDIUM K(2)L(8)3S(2)3P(6)4S(2)3D(1), 2D (6333/63/6) Nuclear Charge = 21.00 Symmetry Species S P D Number of CGTFs 4 2 1 Number of Closed Shells 4 2 0 Number of Open Shells 0 0 1 Open Shell Occupation Numbers 0 0 1 Maximum iteration in SCF = 999 SCF convergence threshold for coefficients = 1.00d-08 Maximum iteration in Jacobi = 999 Convergence threshold in Jacobi = 1.00d-20 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00d-07 Accuracy of Total Energy when optimized = 1.00d-10 * Vector Coupling Coefficients K220 = -1.80000000000000d+00 K222 = 5.71428571428571d-02 K224 = 5.71428571428571d-02 ### Total Energy = -759.6530101620 Virial Ratio = -1.9999999524 Kinetic Energy = 759.6530463030 Potential Energy = -1519.3060564649 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 6 Expnt.= 38922.0420074 5844.4668178 1329.7073627 375.2246522 121.7667872 Expnt.= 41.7253047 Coeff.= 0.0017957 0.0137525 0.0680454 0.2351317 0.4720268 Coeff.= 0.3531505 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 81.0878697 9.1969781 3.6906380 Coeff.= -0.1036767 0.6148531 0.4590427 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 6.0006611 0.9659512 0.3984900 Coeff.= -0.2189671 0.7211005 0.4063288 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.4814482 0.0718497 0.0281830 Coeff.= -0.1583610 0.6584880 0.4458819 CGTF# 5: Type = 2p Primitives = 6 Expnt.= 885.3894488 209.3491204 66.7595817 24.5874757 9.6627905 Expnt.= 3.8001988 Coeff.= 0.0032877 0.0260640 0.1176527 0.3199015 0.4773717 Coeff.= 0.2475465 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 2.0898404 0.8155560 0.3108746 Coeff.= 0.3216822 0.5583756 0.2351774 CGTF# 7: Type = 3d Primitives = 6 Expnt.= 31.0099700 8.6982907 2.9540953 1.0770519 0.3837696 Expnt.= 0.1254886 Coeff.= 0.0118957 0.0676325 0.2133677 0.3838865 0.4334781 Coeff.= 0.2451254 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -165.8786836 -19.0718190 -2.5651935 -0.2096881 CGTF# 1 0.9958459 -0.3237834 -0.1139393 -0.0272144 CGTF# 2 0.0137890 1.0425361 0.4337770 0.0965419 CGTF# 3 -0.0025910 0.0132502 -1.0767806 -0.3361561 CGTF# 4 0.0005119 -0.0012091 -0.0038563 1.0469668 P Symmetry 2P 3P Orbital Energy = -15.6676274 -1.5734137 CGTF# 5 0.9968092 0.3669356 CGTF# 6 0.0093484 -1.0621596 D Symmetry 3D Orbital Energy = -0.3434450 CGTF# 7 1.0000000 ------------------------------------------------------------------------------------ TITANIUM K(2)L(8)3S(2)3P(6)4S(2)3D(2), 3F (6333/63/6) Nuclear Charge = 22.00 Symmetry Species S P D Number of CGTFs 4 2 1 Number of Closed Shells 4 2 0 Number of Open Shells 0 0 1 Open Shell Occupation Numbers 0 0 2 Maximum iteration in SCF = 999 SCF convergence threshold for coefficients = 1.00d-08 Maximum iteration in Jacobi = 999 Convergence threshold in Jacobi = 1.00d-20 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00d-07 Accuracy of Total Energy when optimized = 1.00d-10 * Vector Coupling Coefficients K220 = -8.00000000000000d-01 K222 = -1.06122448979592d-01 K224 = 3.67346938775510d-02 ### Total Energy = -848.3140796525 Virial Ratio = -2.0000000097 Kinetic Energy = 848.3140714243 Potential Energy = -1696.6281510768 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 6 Expnt.= 42918.6855331 6444.5596193 1466.2618907 413.8046567 134.3593416 Expnt.= 46.0809253 Coeff.= 0.0017865 0.0136836 0.0677352 0.2343688 0.4714275 Coeff.= 0.3546484 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 89.4773391 10.2133732 4.1180680 Coeff.= -0.1045697 0.6187543 0.4552584 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 6.8024855 1.1018692 0.4518047 Coeff.= -0.2210134 0.7227269 0.4062596 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.5464712 0.0794386 0.0306288 Coeff.= -0.1511734 0.6475733 0.4541578 CGTF# 5: Type = 2p Primitives = 6 Expnt.= 992.3233302 234.6982593 74.9178056 27.6426017 10.9032449 Expnt.= 4.3029715 Coeff.= 0.0032270 0.0256727 0.1164993 0.3190268 0.4779184 Coeff.= 0.2478369 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 2.4079876 0.9408120 0.3577302 Coeff.= 0.3239545 0.5568365 0.2347832 CGTF# 7: Type = 3d Primitives = 6 Expnt.= 37.7183411 10.6961802 3.6733652 1.3592396 0.4923634 Expnt.= 0.1634005 Coeff.= 0.0115154 0.0672593 0.2149267 0.3888587 0.4302661 Coeff.= 0.2324673 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -183.2493388 -21.4128766 -2.8707317 -0.2202601 CGTF# 1 0.9957612 -0.3265360 -0.1167514 -0.0273388 CGTF# 2 0.0139649 1.0432500 0.4411133 0.0959363 CGTF# 3 -0.0026345 0.0132560 -1.0793056 -0.3311402 CGTF# 4 0.0005079 -0.0011566 -0.0038967 1.0454028 P Symmetry 2P 3P Orbital Energy = -17.7902803 -1.7935479 CGTF# 5 0.9966241 0.3753343 CGTF# 6 0.0096960 -1.0649138 D Symmetry 3D Orbital Energy = -0.4400950 CGTF# 7 1.0000000 ------------------------------------------------------------------------------------ VANADIUM K(2)L(8)3S(2)3P(6)4S(2)3D(3), 4F (6333/63/6) Nuclear Charge = 23.00 Symmetry Species S P D Number of CGTFs 4 2 1 Number of Closed Shells 4 2 0 Number of Open Shells 0 0 1 Open Shell Occupation Numbers 0 0 3 Maximum iteration in SCF = 999 SCF convergence threshold for coefficients = 1.00d-08 Maximum iteration in Jacobi = 999 Convergence threshold in Jacobi = 1.00d-20 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00d-07 Accuracy of Total Energy when optimized = 1.00d-10 * Vector Coupling Coefficients K220 = -4.66666666666667d-01 K222 = -7.89115646258503d-02 K224 = -1.54195011337868d-02 ### Total Energy = -942.7826089848 Virial Ratio = -2.0000000063 Kinetic Energy = 942.7826030164 Potential Energy = -1885.5652120011 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 6 Expnt.= 47112.5000565 7074.2457588 1609.5324945 454.2761971 147.5703223 Expnt.= 50.6535541 Coeff.= 0.0017781 0.0136208 0.0674536 0.2336806 0.4708928 Coeff.= 0.3559912 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 98.2946707 11.2832411 4.5664034 Coeff.= -0.1053695 0.6223528 0.4518046 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 7.6500989 1.2438776 0.5069336 Coeff.= -0.2222995 0.7233210 0.4067781 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.6110081 0.0867979 0.0329496 Coeff.= -0.1449918 0.6380785 0.4615359 CGTF# 5: Type = 2p Primitives = 6 Expnt.= 1104.6481577 261.3216936 83.4873061 30.8534988 12.2086936 Expnt.= 4.8319384 Coeff.= 0.0031765 0.0253493 0.1155692 0.3184256 0.4783512 Coeff.= 0.2479129 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 2.7457204 1.0728619 0.4067493 Coeff.= 0.3253307 0.5555361 0.2352402 CGTF# 7: Type = 3d Primitives = 6 Expnt.= 43.8658092 12.5183728 4.3317156 1.6142380 0.5876889 Expnt.= 0.1952291 Coeff.= 0.0114864 0.0682553 0.2184081 0.3923497 0.4261628 Coeff.= 0.2263524 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -201.4770768 -23.8632758 -3.1799338 -0.2299341 CGTF# 1 0.9956864 -0.3290219 -0.1191179 -0.0273108 CGTF# 2 0.0141156 1.0439157 0.4470969 0.0949326 CGTF# 3 -0.0026670 0.0132396 -1.0813896 -0.3253887 CGTF# 4 0.0005016 -0.0011093 -0.0039303 1.0437055 P Symmetry 2P 3P Orbital Energy = -20.0212447 -2.0172358 CGTF# 5 0.9964620 0.3821594 CGTF# 6 0.0100025 -1.0671843 D Symmetry 3D Orbital Energy = -0.5087190 CGTF# 7 1.0000000 ------------------------------------------------------------------------------------ CHROMIUM K(2)L(8)3S(2)3P(6)4S(1)3D(5), 7S (6333/63/6) Nuclear Charge = 24.00 Symmetry Species S P D Number of CGTFs 4 2 1 Number of Closed Shells 3 2 0 Number of Open Shells 1 0 1 Open Shell Occupation Numbers 1 0 5 Maximum iteration in SCF = 999 SCF convergence threshold for coefficients = 1.00d-08 Maximum iteration in Jacobi = 999 Convergence threshold in Jacobi = 1.00d-20 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00d-07 Accuracy of Total Energy when optimized = 1.00d-10 * Vector Coupling Coefficients K000 = -1.00000000000000d+00 K022 = -2.00000000000000d-01 K220 = -2.00000000000000d-01 K222 = -5.71428571428571d-02 K224 = -5.71428571428571d-02 ### Total Energy = -1043.2423555168 Virial Ratio = -1.9999999805 Kinetic Energy = 1043.2423758683 Potential Energy = -2086.4847313852 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 6 Expnt.= 51471.7992633 7728.7816452 1758.4545675 496.3408972 161.2950181 Expnt.= 55.4118446 Coeff.= 0.0017719 0.0135743 0.0672465 0.2331911 0.4705331 Coeff.= 0.3568995 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 107.5772494 12.3960549 5.0250077 Coeff.= -0.1060835 0.6269095 0.4474606 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 8.5584901 1.3800006 0.5433562 Coeff.= -0.2213474 0.7223376 0.4090346 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.6513649 0.0828347 0.0314364 Coeff.= -0.1196688 0.6213431 0.4653643 CGTF# 5: Type = 2p Primitives = 6 Expnt.= 1219.7709825 288.6125218 92.2740661 34.1462520 13.5476077 Expnt.= 5.3722056 Coeff.= 0.0031466 0.0251729 0.1151829 0.3187330 0.4786823 Coeff.= 0.2467968 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 3.0871059 1.1913850 0.4383810 Coeff.= 0.3263867 0.5525366 0.2427666 CGTF# 7: Type = 3d Primitives = 6 Expnt.= 43.7434251 12.3996084 4.2661095 1.5533091 0.5379320 Expnt.= 0.1650346 Coeff.= 0.0136147 0.0789063 0.2383707 0.3952716 0.4105940 Coeff.= 0.2443978 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -220.3567638 -26.1951236 -3.2794546 -0.2204152 CGTF# 1 0.9956395 -0.3312523 -0.1202115 -0.0257448 CGTF# 2 0.0141771 1.0446861 0.4470024 0.0870348 CGTF# 3 -0.0026441 0.0129288 -1.0812887 -0.3074941 CGTF# 4 0.0004648 -0.0008226 -0.0042632 1.0390538 P Symmetry 2P 3P Orbital Energy = -22.1365983 -2.0466622 CGTF# 5 0.9963917 0.3832876 CGTF# 6 0.0101763 -1.0675215 D Symmetry 3D Orbital Energy = -0.3706561 CGTF# 7 1.0000000 ------------------------------------------------------------------------------------ MANGANESE K(2)L(8)3S(2)3P(6)4S(2)3D(5), 6S (6333/63/6) Nuclear Charge = 25.00 Symmetry Species S P D Number of CGTFs 4 2 1 Number of Closed Shells 4 2 0 Number of Open Shells 0 0 1 Open Shell Occupation Numbers 0 0 5 Maximum iteration in SCF = 999 SCF convergence threshold for coefficients = 1.00d-08 Maximum iteration in Jacobi = 999 Convergence threshold in Jacobi = 1.00d-20 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00d-07 Accuracy of Total Energy when optimized = 1.00d-10 * Vector Coupling Coefficients K220 = -2.00000000000000d-01 K222 = -5.71428571428571d-02 K224 = -5.71428571428571d-02 ### Total Energy = -1149.7430804413 Virial Ratio = -1.9999999942 Kinetic Energy = 1149.7430871217 Potential Energy = -2299.4861675630 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 6 Expnt.= 56079.3187970 8420.5808873 1915.8693531 540.8162941 175.8279537 Expnt.= 60.4452280 Coeff.= 0.0017639 0.0135140 0.0669741 0.2325128 0.4699844 Coeff.= 0.3582544 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 117.2094746 13.5838698 5.5264488 Coeff.= -0.1067401 0.6286519 0.4458354 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 9.4831484 1.5465521 0.6228399 Coeff.= -0.2234569 0.7228402 0.4086294 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.7394914 0.1008883 0.0372660 Coeff.= -0.1347344 0.6217630 0.4745969 CGTF# 5: Type = 2p Primitives = 6 Expnt.= 1345.2287225 318.3518294 101.8544231 37.7425972 15.0148573 Expnt.= 5.9687668 Coeff.= 0.0030986 0.0248542 0.1141931 0.3177753 0.4789594 Coeff.= 0.2476613 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 3.4799207 1.3576035 0.5113708 Coeff.= 0.3265266 0.5534431 0.2374993 CGTF# 7: Type = 3d Primitives = 6 Expnt.= 56.5844934 16.2863271 5.6983447 2.1420713 0.7833397 Expnt.= 0.2596717 Coeff.= 0.0115379 0.0702910 0.2245231 0.3969947 0.4193830 Coeff.= 0.2189186 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -240.5032179 -29.0951497 -3.8121143 -0.2469887 CGTF# 1 0.9955618 -0.3333296 -0.1228731 -0.0269418 CGTF# 2 0.0143562 1.0451130 0.4561727 0.0921933 CGTF# 3 -0.0027087 0.0131710 -1.0845930 -0.3125855 CGTF# 4 0.0004846 -0.0010276 -0.0039742 1.0401503 P Symmetry 2P 3P Orbital Energy = -24.8105634 -2.4765447 CGTF# 5 0.9961936 0.3925167 CGTF# 6 0.0105145 -1.0706822 D Symmetry 3D Orbital Energy = -0.6371808 CGTF# 7 1.0000000 ------------------------------------------------------------------------------------ IRON K(2)L(8)3S(2)3P(6)4S(2)3D(6), 5D (6333/63/6) Nuclear Charge = 26.00 Symmetry Species S P D Number of CGTFs 4 2 1 Number of Closed Shells 4 2 0 Number of Open Shells 0 0 1 Open Shell Occupation Numbers 0 0 6 Maximum iteration in SCF = 999 SCF convergence threshold for coefficients = 1.00d-08 Maximum iteration in Jacobi = 999 Convergence threshold in Jacobi = 1.00d-20 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00d-07 Accuracy of Total Energy when optimized = 1.00d-10 * Vector Coupling Coefficients K220 = -1.33333333333333d-01 K222 = -2.22222222222222d-02 K224 = -2.22222222222222d-02 ### Total Energy = -1262.3084486007 Virial Ratio = -2.0000000137 Kinetic Energy = 1262.3084312702 Potential Energy = -2524.6168798709 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 6 Expnt.= 60860.1596346 9138.4005054 2079.1888933 586.9549654 190.8990771 Expnt.= 65.6717163 Coeff.= 0.0017575 0.0134660 0.0667590 0.2319867 0.4695726 Coeff.= 0.3592745 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 127.2987441 14.8164618 6.0414311 Coeff.= -0.1073389 0.6312209 0.4434199 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 10.4682659 1.7102834 0.6860389 Coeff.= -0.2241727 0.7237464 0.4083699 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.8193838 0.1093765 0.0398337 Coeff.= -0.1310332 0.6149840 0.4803299 CGTF# 5: Type = 2p Primitives = 6 Expnt.= 1474.3402015 348.9608223 111.7175102 41.4464926 16.5272266 Expnt.= 6.5830153 Coeff.= 0.0030650 0.0246393 0.1135888 0.3174578 0.4791577 Coeff.= 0.2476685 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 3.8780454 1.5128467 0.5682159 Coeff.= 0.3275258 0.5530904 0.2371756 CGTF# 7: Type = 3d Primitives = 6 Expnt.= 62.0210780 17.8819665 6.2764508 2.3561442 0.8547137 Expnt.= 0.2788377 Coeff.= 0.0119659 0.0731991 0.2310510 0.3990847 0.4138862 Coeff.= 0.2191254 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -261.3397859 -31.9193876 -4.1639743 -0.2570784 CGTF# 1 0.9955051 -0.3352177 -0.1245919 -0.0269623 CGTF# 2 0.0144672 1.0456330 0.4604532 0.0918554 CGTF# 3 -0.0027309 0.0131574 -1.0861076 -0.3087739 CGTF# 4 0.0004809 -0.0009986 -0.0040231 1.0390691 P Symmetry 2P 3P Orbital Energy = -27.4110367 -2.7384390 CGTF# 5 0.9960649 0.3974038 CGTF# 6 0.0107543 -1.0723616 D Symmetry 3D Orbital Energy = -0.6445270 CGTF# 7 1.0000000 ------------------------------------------------------------------------------------ COBALT K(2)L(8)3S(2)3P(6)4S(2)3D(7), 4F (6333/63/6) Nuclear Charge = 27.00 Symmetry Species S P D Number of CGTFs 4 2 1 Number of Closed Shells 4 2 0 Number of Open Shells 0 0 1 Open Shell Occupation Numbers 0 0 7 Maximum iteration in SCF = 999 SCF convergence threshold for coefficients = 1.00d-08 Maximum iteration in Jacobi = 999 Convergence threshold in Jacobi = 1.00d-20 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00d-07 Accuracy of Total Energy when optimized = 1.00d-10 * Vector Coupling Coefficients K220 = -8.57142857142857d-02 K222 = -1.44939608496460d-02 K224 = -2.83215326947105d-03 ### Total Energy = -1381.2666493173 Virial Ratio = -1.9999999462 Kinetic Energy = 1381.2667235671 Potential Energy = -2762.5333728844 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 6 Expnt.= 65839.0980936 9885.9313666 2249.2688444 635.0002129 206.5916581 Expnt.= 71.1153275 Coeff.= 0.0017515 0.0134214 0.0665586 0.2314992 0.4692023 Coeff.= 0.3602090 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 137.8148698 16.1025126 6.5774327 Coeff.= -0.1078837 0.6336018 0.4411975 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 11.4997817 1.8800061 0.7508875 Coeff.= -0.2245240 0.7240131 0.4085514 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.8975910 0.1174402 0.0422207 Coeff.= -0.1274973 0.6087153 0.4856472 CGTF# 5: Type = 2p Primitives = 6 Expnt.= 1609.3088335 380.9497000 122.0227862 45.3159454 18.1072659 Expnt.= 7.2240638 Coeff.= 0.0030346 0.0244454 0.1130530 0.3172216 0.4793477 Coeff.= 0.2476293 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 4.2955338 1.6747008 0.6271511 Coeff.= 0.3280851 0.5526724 0.2374957 CGTF# 7: Type = 3d Primitives = 6 Expnt.= 68.1571508 19.6915657 6.9334826 2.6031385 0.9404590 Expnt.= 0.3039332 Coeff.= 0.0122187 0.0751554 0.2354926 0.4006200 0.4099904 Coeff.= 0.2184209 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -283.0289064 -34.8503250 -4.5178786 -0.2661097 CGTF# 1 0.9954545 -0.3369476 -0.1260658 -0.0268535 CGTF# 2 0.0145638 1.0461216 0.4639861 0.0910815 CGTF# 3 -0.0027469 0.0131316 -1.0873686 -0.3041278 CGTF# 4 0.0004752 -0.0009704 -0.0040541 1.0378198 P Symmetry 2P 3P Orbital Energy = -30.1168367 -3.0017031 CGTF# 5 0.9959507 0.4014493 CGTF# 6 0.0109702 -1.0737593 D Symmetry 3D Orbital Energy = -0.6723686 CGTF# 7 1.0000000 ------------------------------------------------------------------------------------ NICKEL K(2)L(8)3S(2)3P(6)4S(2)3D(8), 3F (6333/63/6) Nuclear Charge = 28.00 Symmetry Species S P D Number of CGTFs 4 2 1 Number of Closed Shells 4 2 0 Number of Open Shells 0 0 1 Open Shell Occupation Numbers 0 0 8 Maximum iteration in SCF = 999 SCF convergence threshold for coefficients = 1.00d-08 Maximum iteration in Jacobi = 999 Convergence threshold in Jacobi = 1.00d-20 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00d-07 Accuracy of Total Energy when optimized = 1.00d-10 * Vector Coupling Coefficients K220 = -5.00000000000000d-02 K222 = -6.63265306122449d-03 K224 = 2.29591836734694d-03 ### Total Energy = -1506.7095756656 Virial Ratio = -1.9999999712 Kinetic Energy = 1506.7096190079 Potential Energy = -3013.4191946735 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 6 Expnt.= 71003.1851697 10661.2593725 2425.6744206 684.8419537 222.8792838 Expnt.= 76.7710396 Coeff.= 0.0017463 0.0133827 0.0663850 0.2310760 0.4688651 Coeff.= 0.3610256 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 148.7562651 17.4422721 7.1351043 Coeff.= -0.1083824 0.6357884 0.4391675 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 12.5775441 2.0565092 0.8179919 Coeff.= -0.2247163 0.7240738 0.4088370 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.9775949 0.1254922 0.0445662 Coeff.= -0.1242355 0.6028013 0.4907367 CGTF# 5: Type = 2p Primitives = 6 Expnt.= 1749.3160320 414.1398839 132.7216385 49.3368358 19.7514008 Expnt.= 7.8915711 Coeff.= 0.0030092 0.0242852 0.1126225 0.3171005 0.4794780 Coeff.= 0.2474837 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 4.7328889 1.8438507 0.6885008 Coeff.= 0.3284647 0.5522986 0.2379670 CGTF# 7: Type = 3d Primitives = 6 Expnt.= 74.6155304 21.5989468 7.6265970 2.8641180 1.0314842 Expnt.= 0.3307503 Coeff.= 0.0124276 0.0768239 0.2392264 0.4019016 0.4066969 Coeff.= 0.2176310 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -305.5793375 -37.8978345 -4.8804123 -0.2747204 CGTF# 1 0.9954092 -0.3385410 -0.1273782 -0.0267030 CGTF# 2 0.0146474 1.0465791 0.4670703 0.0902115 CGTF# 3 -0.0027591 0.0131019 -1.0884758 -0.2994274 CGTF# 4 0.0004690 -0.0009442 -0.0040793 1.0365895 P Symmetry 2P 3P Orbital Energy = -32.9376778 -3.2722916 CGTF# 5 0.9958486 0.4049923 CGTF# 6 0.0111624 -1.0749924 D Symmetry 3D Orbital Energy = -0.7031352 CGTF# 7 1.0000000 ------------------------------------------------------------------------------------ COPPER K(2)L(8)3S(2)3P(6)4S(1)3D(10), 2S (6333/63/6) Nuclear Charge = 29.00 Symmetry Species S P D Number of CGTFs 4 2 1 Number of Closed Shells 3 2 1 Number of Open Shells 1 0 0 Open Shell Occupation Numbers 1 0 0 Maximum iteration in SCF = 999 SCF convergence threshold for coefficients = 1.00d-08 Maximum iteration in Jacobi = 999 Convergence threshold in Jacobi = 1.00d-20 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00d-07 Accuracy of Total Energy when optimized = 1.00d-10 * Vector Coupling Coefficients K000 = -1.00000000000000d+00 ### Total Energy = -1638.7831929794 Virial Ratio = -1.9999999806 Kinetic Energy = 1638.7832247826 Potential Energy = -3277.5664177620 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 6 Expnt.= 76317.6270961 11459.1783277 2607.2097928 736.1207353 239.6213428 Expnt.= 82.5915543 Coeff.= 0.0017429 0.0133570 0.0662723 0.2308225 0.4686898 Coeff.= 0.3614638 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 160.1728753 18.8175832 7.6960234 Coeff.= -0.1088311 0.6391826 0.4359792 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 13.7274593 2.2199081 0.8573586 Coeff.= -0.2237046 0.7271376 0.4065844 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.9279300 0.1033830 0.0368796 Coeff.= -0.0977573 0.5719080 0.5084686 CGTF# 5: Type = 2p Primitives = 6 Expnt.= 1892.2058903 448.0148187 143.6409192 53.4404073 21.4292314 Expnt.= 8.5706874 Coeff.= 0.0029948 0.0242053 0.1125016 0.3175221 0.4795650 Coeff.= 0.2465995 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 5.1683091 1.9936398 0.7264382 Coeff.= 0.3297245 0.5511851 0.2419952 CGTF# 7: Type = 3d Primitives = 6 Expnt.= 74.1478610 21.3675946 7.5015353 2.7609066 0.9539417 Expnt.= 0.2843423 Coeff.= 0.0143590 0.0866131 0.2563401 0.4037397 0.3942404 Coeff.= 0.2309077 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -328.7472806 -40.7936389 -4.9999759 -0.2355164 CGTF# 1 0.9953910 -0.3399825 -0.1278801 -0.0224468 CGTF# 2 0.0146435 1.0471587 0.4655999 0.0737672 CGTF# 3 -0.0027023 0.0127754 -1.0880481 -0.2523881 CGTF# 4 0.0003842 -0.0007768 -0.0042378 1.0260305 P Symmetry 2P 3P Orbital Energy = -35.6099828 -3.3151030 CGTF# 5 0.9958089 0.4049407 CGTF# 6 0.0112715 -1.0749350 D Symmetry 3D Orbital Energy = -0.4833573 CGTF# 7 1.0000000 ------------------------------------------------------------------------------------ ZINC K(2)L(8)3S(2)3P(6)4S(2)3D(10), 1S (6333/63/6) Nuclear Charge = 30.00 Symmetry Species S P D Number of CGTFs 4 2 1 Number of Closed Shells 4 2 1 Number of Open Shells 0 0 0 Open Shell Occupation Numbers 0 0 0 Maximum iteration in SCF = 999 SCF convergence threshold for coefficients = 1.00d-08 Maximum iteration in Jacobi = 999 Convergence threshold in Jacobi = 1.00d-20 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00d-07 Accuracy of Total Energy when optimized = 1.00d-10 ### Total Energy = -1777.6577085336 Virial Ratio = -1.9999999292 Kinetic Energy = 1777.6578343652 Potential Energy = -3555.3155428987 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 6 Expnt.= 81923.2126631 12300.7981595 2798.7142132 790.2338567 257.3203718 Expnt.= 88.7356254 Coeff.= 0.0017369 0.0133122 0.0660687 0.2303083 0.4682708 Coeff.= 0.3624908 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 171.9138788 20.2831011 8.3154741 Coeff.= -0.1092628 0.6396409 0.4356194 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 14.8721730 2.4294382 0.9586285 Coeff.= -0.2247134 0.7236924 0.4096657 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 1.1411044 0.1413157 0.0490637 Coeff.= -0.1183063 0.5919304 0.5002176 CGTF# 5: Type = 2p Primitives = 6 Expnt.= 2045.6447989 484.3896392 155.3705645 57.8536312 23.2379922 Expnt.= 9.3074399 Coeff.= 0.0029673 0.0240222 0.1119446 0.3170415 0.4796501 Coeff.= 0.2470743 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 5.6667952 2.2035751 0.8182044 Coeff.= 0.3288035 0.5516278 0.2393077 CGTF# 7: Type = 3d Primitives = 6 Expnt.= 88.5712028 25.7280802 9.1291742 3.4318717 1.2311769 Expnt.= 0.3904431 Coeff.= 0.0127254 0.0793940 0.2449505 0.4039004 0.4015468 Coeff.= 0.2157967 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -353.2582719 -44.3374640 -5.6282151 -0.2905330 CGTF# 1 0.9953299 -0.3413747 -0.1295915 -0.0262808 CGTF# 2 0.0147908 1.0474084 0.4720937 0.0881606 CGTF# 3 -0.0027758 0.0130353 -1.0902929 -0.2897387 CGTF# 4 0.0004553 -0.0008967 -0.0041091 1.0341533 P Symmetry 2P 3P Orbital Energy = -38.9192099 -3.8321619 CGTF# 5 0.9956728 0.4108064 CGTF# 6 0.0114942 -1.0770302 D Symmetry 3D Orbital Energy = -0.7771275 CGTF# 7 1.0000000 ------------------------------------------------------------------------------------ GALLIUM K(2)L(8)M(18)4S(2)4P(1), 2P (6333/633/6) Nuclear Charge = 31.00 Symmetry Species S P D Number of CGTFs 4 3 1 Number of Closed Shells 4 2 1 Number of Open Shells 0 1 0 Open Shell Occupation Numbers 0 1 0 Maximum iteration in SCF = 999 SCF convergence threshold for coefficients = 1.00d-08 Maximum iteration in Jacobi = 999 Convergence threshold in Jacobi = 1.00d-20 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00d-07 Accuracy of Total Energy when optimized = 1.00d-10 * Vector Coupling Coefficients K110 = -1.66666666666667d+00 K112 = 1.33333333333333d-01 ### Total Energy = -1923.0602906187 Virial Ratio = -1.9999999716 Kinetic Energy = 1923.0603452300 Potential Energy = -3846.1206358488 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 6 Expnt.= 87740.8613236 13174.2557908 2997.4433334 846.3877710 275.6885015 Expnt.= 95.1125464 Coeff.= 0.0017311 0.0132681 0.0658688 0.2297975 0.4678612 Coeff.= 0.3635068 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 184.0671421 21.8052400 8.9627268 Coeff.= -0.1096771 0.6398819 0.4354557 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 16.0611602 2.6491466 1.0696954 Coeff.= -0.2267203 0.7221473 0.4111197 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 1.3456344 0.1876780 0.0673538 Coeff.= -0.1455896 0.6444207 0.4589101 CGTF# 5: Type = 2p Primitives = 6 Expnt.= 2212.4016727 523.9286342 168.1281911 62.6596444 25.2115705 Expnt.= 10.1210973 Coeff.= 0.0029252 0.0237255 0.1109104 0.3156037 0.4797005 Coeff.= 0.2489947 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 6.2378709 2.4760235 0.9566305 Coeff.= 0.3221225 0.5460700 0.2465626 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 0.3010579 0.1082427 0.0392129 Coeff.= 0.2558256 0.5443461 0.3343375 CGTF# 8: Type = 3d Primitives = 6 Expnt.= 103.9661385 30.3844483 10.8759955 4.1571583 1.5358189 Expnt.= 0.5118516 Coeff.= 0.0114567 0.0736039 0.2350065 0.4030637 0.4081657 Coeff.= 0.2052479 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -378.7703341 -48.1440487 -6.3860458 -0.4228608 CGTF# 1 0.9952665 -0.3426582 -0.1313912 -0.0309403 CGTF# 2 0.0149471 1.0476110 0.4780216 0.1052120 CGTF# 3 -0.0028659 0.0133451 -1.0921586 -0.3355981 CGTF# 4 0.0005422 -0.0010503 -0.0045577 1.0454022 P Symmetry 2P 3P 4P Orbital Energy = -42.4895630 -4.4763226 -0.2076297 CGTF# 5 0.9953476 0.4172632 0.0696872 CGTF# 6 0.0122150 -1.0782561 -0.2174444 CGTF# 7 -0.0007819 -0.0053914 1.0191264 D Symmetry 3D Orbital Energy = -1.1892028 CGTF# 8 1.0000000 ------------------------------------------------------------------------------------ GERMANIUM K(2)L(8)M(18)4S(2)4P(2), 3P (6333/633/6) Nuclear Charge = 32.00 Symmetry Species S P D Number of CGTFs 4 3 1 Number of Closed Shells 4 2 1 Number of Open Shells 0 1 0 Open Shell Occupation Numbers 0 2 0 Maximum iteration in SCF = 999 SCF convergence threshold for coefficients = 1.00d-08 Maximum iteration in Jacobi = 999 Convergence threshold in Jacobi = 1.00d-20 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00d-07 Accuracy of Total Energy when optimized = 1.00d-10 * Vector Coupling Coefficients K110 = -6.66666666666667d-01 K112 = -6.66666666666667d-02 ### Total Energy = -2075.1467746203 Virial Ratio = -1.9999999500 Kinetic Energy = 2075.1468784781 Potential Energy = -4150.2936530984 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 6 Expnt.= 93764.5335283 14078.6449892 3203.2317145 904.5420176 294.7138929 Expnt.= 101.7174926 Coeff.= 0.0017254 0.0132259 0.0656760 0.2293022 0.4674644 Coeff.= 0.3644930 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 196.6344672 23.3825941 9.6358273 Coeff.= -0.1100721 0.6400630 0.4353411 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 17.2989631 2.8768145 1.1856257 Coeff.= -0.2292856 0.7244826 0.4090480 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 1.5741912 0.2346543 0.0858176 Coeff.= -0.1678403 0.6712386 0.4415912 CGTF# 5: Type = 2p Primitives = 6 Expnt.= 2385.3105428 564.9296205 181.3601456 67.6461493 27.2617317 Expnt.= 10.9636555 Coeff.= 0.0028869 0.0234548 0.1099667 0.3142966 0.4797716 Coeff.= 0.2507282 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 6.8038168 2.7336089 1.0820843 Coeff.= 0.3206802 0.5456228 0.2445198 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 0.3752941 0.1425709 0.0537254 Coeff.= 0.2955663 0.5458512 0.2827444 CGTF# 8: Type = 3d Primitives = 6 Expnt.= 119.4805336 35.0725340 12.6400023 4.8910960 1.8465968 Expnt.= 0.6364451 Coeff.= 0.0105819 0.0695951 0.2280302 0.4028892 0.4129659 Coeff.= 0.1966163 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -405.1942704 -52.1255337 -7.1830413 -0.5519034 CGTF# 1 0.9952047 -0.3438561 -0.1332707 -0.0345145 CGTF# 2 0.0151007 1.0478027 0.4838196 0.1191493 CGTF# 3 -0.0029501 0.0136093 -1.0940780 -0.3671869 CGTF# 4 0.0006103 -0.0011641 -0.0048733 1.0538720 P Symmetry 2P 3P 4P Orbital Energy = -46.2326017 -5.1563769 -0.2864686 CGTF# 5 0.9951021 0.4238953 0.0856162 CGTF# 6 0.0127016 -1.0803049 -0.2673827 CGTF# 7 -0.0009580 -0.0058763 1.0288662 D Symmetry 3D Orbital Energy = -1.6317570 CGTF# 8 1.0000000 ------------------------------------------------------------------------------------ ARSENIC K(2)L(8)M(18)4S(2)4P(3), 4S (6333/633/6) Nuclear Charge = 33.00 Symmetry Species S P D Number of CGTFs 4 3 1 Number of Closed Shells 4 2 1 Number of Open Shells 0 1 0 Open Shell Occupation Numbers 0 3 0 Maximum iteration in SCF = 999 SCF convergence threshold for coefficients = 1.00d-08 Maximum iteration in Jacobi = 999 Convergence threshold in Jacobi = 1.00d-20 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00d-07 Accuracy of Total Energy when optimized = 1.00d-10 * Vector Coupling Coefficients K110 = -3.33333333333333d-01 K112 = -1.33333333333333d-01 ### Total Energy = -2234.0123390319 Virial Ratio = -1.9999999627 Kinetic Energy = 2234.0124223862 Potential Energy = -4468.0247614181 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 6 Expnt.= 99988.3843375 15013.1867388 3415.8952734 964.6445327 314.3830930 Expnt.= 108.5479473 Coeff.= 0.0017202 0.0131861 0.0654945 0.2288337 0.4670810 Coeff.= 0.3654326 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 209.6169837 25.0151359 10.3348333 Coeff.= -0.1104471 0.6402045 0.4352558 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 18.5849847 3.1127793 1.3057066 Coeff.= -0.2321470 0.7296611 0.4044193 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 1.8153796 0.2832755 0.1050593 Coeff.= -0.1871159 0.6893588 0.4318331 CGTF# 5: Type = 2p Primitives = 6 Expnt.= 2566.2308254 607.8325087 195.2117958 72.8704458 29.4128951 Expnt.= 11.8488374 Coeff.= 0.0028486 0.0231807 0.1089911 0.3128791 0.4798384 Coeff.= 0.2526293 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 7.3891655 3.0002949 1.2114780 Coeff.= 0.3203860 0.5463048 0.2405745 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 0.4518229 0.1770008 0.0684004 Coeff.= 0.3255182 0.5421599 0.2495164 CGTF# 8: Type = 3d Primitives = 6 Expnt.= 135.3492745 39.8641942 14.4475467 5.6447849 2.1678708 Expnt.= 0.7658222 Coeff.= 0.0099278 0.0665824 0.2227571 0.4030149 0.4166241 Coeff.= 0.1894806 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -432.5335495 -56.2842361 -8.0219355 -0.6845762 CGTF# 1 0.9951446 -0.3449808 -0.1351656 -0.0375177 CGTF# 2 0.0152506 1.0479858 0.4894665 0.1313502 CGTF# 3 -0.0030304 0.0138374 -1.0959950 -0.3915873 CGTF# 4 0.0006682 -0.0012562 -0.0051647 1.0607531 P Symmetry 2P 3P 4P Orbital Energy = -50.1507696 -5.8759301 -0.3686348 CGTF# 5 0.9948599 0.4305313 0.0983085 CGTF# 6 0.0131698 -1.0825569 -0.3069677 CGTF# 7 -0.0010963 -0.0057942 1.0380031 D Symmetry 3D Orbital Energy = -2.1102266 CGTF# 8 1.0000000 ------------------------------------------------------------------------------------ SELENIUM K(2)L(8)M(18)4S(2)4P(4), 3P (6333/633/6) Nuclear Charge = 34.00 Symmetry Species S P D Number of CGTFs 4 3 1 Number of Closed Shells 4 2 1 Number of Open Shells 0 1 0 Open Shell Occupation Numbers 0 4 0 Maximum iteration in SCF = 999 SCF convergence threshold for coefficients = 1.00d-08 Maximum iteration in Jacobi = 999 Convergence threshold in Jacobi = 1.00d-20 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00d-07 Accuracy of Total Energy when optimized = 1.00d-10 * Vector Coupling Coefficients K110 = -1.66666666666667d-01 K112 = -1.66666666666667d-02 ### Total Energy = -2399.6270278644 Virial Ratio = -1.9999999557 Kinetic Energy = 2399.6271341163 Potential Energy = -4799.2541619806 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 6 Expnt.= 106426.7229083 15979.7355909 3635.8030921 1026.7869187 334.7204141 Expnt.= 115.6099377 Coeff.= 0.0017149 0.0131470 0.0653162 0.2283735 0.4667077 Coeff.= 0.3663557 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 223.0140656 26.7037863 11.0606527 Coeff.= -0.1108039 0.6402799 0.4352261 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 19.9186730 3.3580115 1.4301226 Coeff.= -0.2351386 0.7366361 0.3982096 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 2.0658479 0.3351633 0.1250548 Coeff.= -0.2049994 0.7087054 0.4209589 CGTF# 5: Type = 2p Primitives = 6 Expnt.= 2754.9070855 652.5592210 209.6467668 78.3144925 31.6563488 Expnt.= 12.7724402 Coeff.= 0.0028110 0.0229118 0.1080311 0.3114658 0.4799143 Coeff.= 0.2545273 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 7.9926732 3.2741722 1.3416893 Coeff.= 0.3210859 0.5481293 0.2349581 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 0.5427575 0.2102318 0.0792982 Coeff.= 0.3416574 0.5337672 0.2468890 CGTF# 8: Type = 3d Primitives = 6 Expnt.= 151.8861779 44.8559119 16.3349071 6.4339864 2.5065289 Expnt.= 0.9035548 Coeff.= 0.0093910 0.0640724 0.2182729 0.4030468 0.4196611 Coeff.= 0.1838279 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -460.8120016 -60.6422462 -8.9244416 -0.8360826 CGTF# 1 0.9950852 -0.3460428 -0.1370395 -0.0402959 CGTF# 2 0.0154002 1.0481575 0.4949800 0.1427871 CGTF# 3 -0.0031101 0.0140454 -1.0978912 -0.4134824 CGTF# 4 0.0007223 -0.0013382 -0.0054519 1.0671918 P Symmetry 2P 3P 4P Orbital Energy = -54.2662993 -6.6569873 -0.4020328 CGTF# 5 0.9946342 0.4369416 0.1083003 CGTF# 6 0.0135896 -1.0846625 -0.3379726 CGTF# 7 -0.0012020 -0.0062564 1.0457731 D Symmetry 3D Orbital Energy = -2.6477041 CGTF# 8 1.0000000 ------------------------------------------------------------------------------------ BROMINE K(2)L(8)M(18)4S(2)4P(5), 2P (6333/633/6) Nuclear Charge = 35.00 Symmetry Species S P D Number of CGTFs 4 3 1 Number of Closed Shells 4 2 1 Number of Open Shells 0 1 0 Open Shell Occupation Numbers 0 5 0 Maximum iteration in SCF = 999 SCF convergence threshold for coefficients = 1.00d-08 Maximum iteration in Jacobi = 999 Convergence threshold in Jacobi = 1.00d-20 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00d-07 Accuracy of Total Energy when optimized = 1.00d-10 * Vector Coupling Coefficients K110 = -6.66666666666667d-02 K112 = 5.33333333333333d-03 ### Total Energy = -2572.1856169655 Virial Ratio = -1.9999999555 Kinetic Energy = 2572.1857315066 Potential Energy = -5144.3713484721 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 6 Expnt.= 113066.7928797 16976.7679746 3862.6737740 1090.8996759 355.7066902 Expnt.= 122.8984447 Coeff.= 0.0017100 0.0131098 0.0651465 0.2279345 0.4663480 Coeff.= 0.3672395 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 236.8277662 28.4471822 11.8119389 Coeff.= -0.1111414 0.6403612 0.4351837 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 21.3001762 3.6118857 1.5573463 Coeff.= -0.2381389 0.7452521 0.3905277 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 2.3231989 0.3895503 0.1461681 Coeff.= -0.2200499 0.7218361 0.4151945 CGTF# 5: Type = 2p Primitives = 6 Expnt.= 2951.1479785 699.0919228 224.6739788 83.9868776 33.9973068 Expnt.= 13.7374817 Coeff.= 0.0027745 0.0226490 0.1070781 0.3100202 0.4799788 Coeff.= 0.2564735 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 8.6200264 3.5616824 1.4776741 Coeff.= 0.3219283 0.5500002 0.2294397 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 0.6362386 0.2469203 0.0926583 Coeff.= 0.3552204 0.5286346 0.2388547 CGTF# 8: Type = 3d Primitives = 6 Expnt.= 168.8896875 49.9864020 18.2783349 7.2482450 2.8577181 Expnt.= 1.0467608 Coeff.= 0.0089636 0.0620661 0.2147128 0.4032720 0.4220565 Coeff.= 0.1788674 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -490.0020229 -65.1721747 -9.8641429 -0.9913762 CGTF# 1 0.9950278 -0.3470468 -0.1388662 -0.0427406 CGTF# 2 0.0155453 1.0483260 0.5003390 0.1528871 CGTF# 3 -0.0031866 0.0142205 -1.0997699 -0.4322859 CGTF# 4 0.0007702 -0.0014077 -0.0057175 1.0729004 P Symmetry 2P 3P 4P Orbital Energy = -58.5519062 -7.4738024 -0.4562683 CGTF# 5 0.9944109 0.4431260 0.1176424 CGTF# 6 0.0140008 -1.0866669 -0.3665950 CGTF# 7 -0.0013035 -0.0068497 1.0534548 D Symmetry 3D Orbital Energy = -3.2186791 CGTF# 8 1.0000000 ------------------------------------------------------------------------------------ KRYPTON K(2)L(8)M(18)4S(2)4P(6), 1S (6333/633/6) Nuclear Charge = 36.00 Symmetry Species S P D Number of CGTFs 4 3 1 Number of Closed Shells 4 3 1 Number of Open Shells 0 0 0 Open Shell Occupation Numbers 0 0 0 Maximum iteration in SCF = 999 SCF convergence threshold for coefficients = 1.00d-08 Maximum iteration in Jacobi = 999 Convergence threshold in Jacobi = 1.00d-20 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00d-07 Accuracy of Total Energy when optimized = 1.00d-10 ### Total Energy = -2751.7833027183 Virial Ratio = -1.9999999520 Kinetic Energy = 2751.7834347310 Potential Energy = -5503.5667374493 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 6 Expnt.= 119914.9808181 18004.9102073 4096.6120358 1157.0090791 377.3484046 Expnt.= 130.4147121 Coeff.= 0.0017053 0.0130741 0.0649832 0.2275113 0.4660019 Coeff.= 0.3680921 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 251.0571430 30.2456905 12.5889351 Coeff.= -0.1114612 0.6404352 0.4351429 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 22.7289232 3.8750833 1.6872877 Coeff.= -0.2410853 0.7548702 0.3819716 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 2.5876165 0.4466726 0.1684996 Coeff.= -0.2326916 0.7310759 0.4123966 CGTF# 5: Type = 2p Primitives = 6 Expnt.= 3155.1985134 747.4774747 240.3013582 89.8872990 36.4344238 Expnt.= 14.7429003 Coeff.= 0.0027390 0.0223913 0.1061361 0.3085705 0.4800487 Coeff.= 0.2584238 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 9.2707584 3.8625596 1.6190481 Coeff.= 0.3228828 0.5518230 0.2241323 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 0.7334877 0.2864662 0.1077758 Coeff.= 0.3662801 0.5249225 0.2301106 CGTF# 8: Type = 3d Primitives = 6 Expnt.= 186.4464306 55.2826380 20.2876494 8.0916200 3.2230217 Expnt.= 1.1960497 Coeff.= 0.0086100 0.0603960 0.2117651 0.4035884 0.4240164 Coeff.= 0.1745292 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -520.1041097 -69.8740549 -10.8415557 -1.1516108 CGTF# 1 0.9949722 -0.3479988 -0.1406319 -0.0449404 CGTF# 2 0.0156861 1.0484911 0.5055480 0.1619008 CGTF# 3 -0.0032602 0.0143689 -1.1016256 -0.4491716 CGTF# 4 0.0008135 -0.0014687 -0.0059645 1.0781716 P Symmetry 2P 3P 4P Orbital Energy = -63.0076989 -8.3271668 -0.5233665 CGTF# 5 0.9941975 0.4492851 0.1253412 CGTF# 6 0.0143839 -1.0893048 -0.3904986 CGTF# 7 -0.0013657 -0.0055253 1.0608259 D Symmetry 3D Orbital Energy = -3.8241231 CGTF# 8 1.0000000 ------------------------------------------------------------------------------------